[gmx-users] Re: problems running REMD on grids

Mark Abraham Mark.Abraham at anu.edu.au
Fri Sep 18 21:22:16 CEST 2009

Anna Marabotti wrote:
> Dear gmx-users,
> after a lot of trial (and errors) I finally got my REMD simulation. The
> problem was solved essentially when we avoided indicating the extension of
> the .tpr files: i.e.
> mdrun -s REMD_.tpr -multi 16 -replex 1000 -deffnm REMD_  -np 16
> did not work, whereas
> mdrun -s REMD_ -multi 16 -replex 1000 -deffnm REMD_  -np 16
> did work.

This sounds tantamount to my suggested solution of omitting the -s 
parameter entirely. Did you try that? Did it work?

> I'm posting it to leave a trace in the gmx-users archive; I'd suggest to
> correct accordingly the example in the part "Execution steps" at
> http://oldwiki.gromacs.org/index.php/REMD

Dallas Warren wrote that originally, but I'll update it if you'll 
confirm the above.


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